GENERAL INFO

Title: 000077970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 Br 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -324.610745606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6209 -0.8645 -0.0093 2.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7573 -60.0174 -59.7916 12.0725 0.0357 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -324.610743403 Eh
Zero-point correction 0.181073 Eh
Thermal correction to Energy 0.191971 Eh
Thermal correction to Enthalpy 0.192915 Eh
Thermal correction to Gibbs Free Energy 0.142129 Eh
Sum of electronic and zero-point Energies -324.429671 Eh
Sum of electronic and thermal Energies -324.418773 Eh
Sum of electronic and thermal Enthalpies -324.417828 Eh
Sum of electronic and thermal Free Energies -324.468614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5943 -0.9412 0.0057 2.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3006 -59.4606 -59.7916 -12.7229 0.0121 0.0078

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